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MMsINC code: MMs01673124

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C(CN1CCC(CC1)C(=O)N)c1c2c(n(C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C23H25N3O2/c1-25-19-10-6-5-9-18(19)21(22(25)16-7-3-2-4-8-16)20(27)15-26-13-11-17(12-14-26)23(24)28/h2-10,17H,11-15H2,1H3,(H2,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.594 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.75419	SlogP: 3.5845	Reactive groups: 0

Topological Properties
Globularity: 0.0524519	Sterimol/B1: 3.04273	Sterimol/B2: 3.50767	Sterimol/B3: 6.84263
Sterimol/B4: 7.04073	Sterimol/L: 16.244

Surface and Volume Properties
Accessible surface: 641.588	Positive charged surface: 427.458	Negative charged surface: 208.845	Volume: 371.125
Hydrophobic surface: 528.199	Hydrophilic surface: 113.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01673125
ENAMINE-ZINC06553493